ISISHOST03240423292D 1   1.00000     0.00000 12634

 27 31  0     1  0            999 V2000
    0.4666   -0.8207    0.0000 C   0  0  2  0  0  0           0  0  0
    1.1668   -0.4137    0.0000 C   0  0  2  0  0  0           0  0  0
    0.4700   -1.6251    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9188   -0.8207    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0446   -0.1591    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8706   -0.8172    0.0000 C   0  0  2  0  0  0           0  0  0
    1.1599    0.4012    0.0000 N   0  0  3  0  0  0           0  0  0
    1.1737   -2.0294    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2261   -2.0294    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.9188   -1.6251    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6149   -0.4240    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3624    0.4501    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8775   -1.6286    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5736   -0.4068    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5529   -1.2112    0.0000 C   0  0  3  0  0  0           0  0  0
    1.8671    0.8124    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6149   -2.0329    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3007   -0.8207    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5770    0.4081    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2387   -0.8138    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3007   -1.6251    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1634   -1.2078    0.0000 H   0  0  0  0  0  0           0  0  0
    1.1709   -2.8458    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8834   -3.2500    0.0000 O   0  0  0  0  0  0           0  0  0
    0.4584   -3.2500    0.0000 O   0  0  0  0  0  0           0  0  0
    1.8792   -4.0708    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5535   -2.0362    0.0000 O   0  0  0  0  0  0           0  0  0
  1  5  1  1     0  0
  2  6  1  0     0  0
  2  7  1  0     0  0
  3  8  2  0     0  0
  3  9  1  0     0  0
  4 10  2  0     0  0
  4 11  1  0     0  0
  5 12  1  0     0  0
  6 13  1  0     0  0
  6 14  1  0     0  0
  6 15  1  6     0  0
  7 16  1  0     0  0
 10 17  1  0     0  0
 11 18  2  0     0  0
 14 19  2  0     0  0
 15 20  1  0     0  0
 17 21  2  0     0  0
  7 12  1  0     0  0
  8 13  1  0     0  0
  9 10  1  0     0  0
 16 19  1  0     0  0
 18 21  1  0     0  0
  2 22  1  6     0  0
  8 23  1  0     0  0
  1  2  1  0     0  0
 23 24  1  0     0  0
  1  3  1  0     0  0
 23 25  2  0     0  0
  1  4  1  0     0  0
 24 26  1  0     0  0
 15 27  1  0     0  0
M  END
> <ID>
CHEBI:797

> <NAME>
19-Hydroxytabersonine

> <STAR>
2

> <SYNONYM>
19-Hydroxytabersonine

> <FORMULA>
C21H24N2O3

> <MASS>
352.428

> <MONOISOTOPIC_MASS>
352.17869

> <CHARGE>
0

> <SMILES>
COC(=O)C1=C2Nc3ccccc3[C@@]22CCN3CC=C[C@](C1)(C(C)O)[C@@H]23

> <INCHI>
InChI=1S/C21H24N2O3/c1-13(24)20-8-5-10-23-11-9-21(19(20)23)15-6-3-4-7-16(15)22-17(21)14(12-20)18(25)26-2/h3-8,13,19,22,24H,9-12H2,1-2H3/t13?,19-,20-,21-/m0/s1

> <INCHIKEY>
XDGRXQNYJMQLPU-VFZBCNBRSA-N

> <KEGG_COMPOUND_ACCESSION>
C11642

> <KNAPSACK_ACCESSION>
C00024501

$$$$